3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione

C23H33N7O2 — CID 174467025

IUPAC3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CCc2ccccc2)n(C(C)(C)CN)c1=O
InChIInChI=1S/C23H33N7O2/c1-23(2,15-24)30-19-18(20(31)27(3)22(30)32)29(13-11-16-8-5-4-6-9-16)21(26-19)28-12-7-10-17(25)14-28/h4-6,8-9,17H,7,10-15,24-25H2,1-3H3
InChIKeyFTMHZFVQPNQQPS-UHFFFAOYSA-N
MW439.56 g/mol
LogP0.76
Rot. Bonds6

About 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione

3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 174467025) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID174467025
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCC(N)C3)n2CCc2ccccc2)n(C(C)(C)CN)c1=O
InChIInChI=1S/C23H33N7O2/c1-23(2,15-24)30-19-18(20(31)27(3)22(30)32)29(13-11-16-8-5-4-6-9-16)21(26-19)28-12-7-10-17(25)14-28/h4-6,8-9,17H,7,10-15,24-25H2,1-3H3
InChIKeyFTMHZFVQPNQQPS-UHFFFAOYSA-N
XLogP0.76
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)-3-propylpurine-2,6-dione
CID 174466994
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
8-[(2S)-2-aminopiperidin-1-yl]-3-(2-hydroxyethyl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 175241422

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 174467025) is 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2CCc2ccccc2)n(C(C)(C)CN)c1=O.
What is the InChIKey of 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is FTMHZFVQPNQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-23(2,15-24)30-19-18(20(31)27(3)22(30)32)29(13-11-16-8-5-4-6-9-16)21(26-19)28-12-7-10-17(25)14-28/h4-6,8-9,17H,7,10-15,24-25H2,1-3H3.
What are the key properties of 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione?
3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 439.56 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methylpropan-2-yl)-8-(3-aminopiperidin-1-yl)-1-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 174467025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).